5-[[1-(2-bromobenzoyl)-5-chloroindol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C20H11BrClN3O3S — CID 71561892

IUPAC5-[[1-(2-bromobenzoyl)-5-chloroindol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1cn(C(=O)c2ccccc2Br)c2ccc(Cl)cc12
InChIInChI=1S/C20H11BrClN3O3S/c21-15-4-2-1-3-12(15)19(28)25-9-10(13-8-11(22)5-6-16(13)25)7-14-17(26)23-20(29)24-18(14)27/h1-9H,(H2,23,24,26,27,29)
InChIKeyDWJHTUPIDUGQBI-UHFFFAOYSA-N
MW488.75 g/mol
LogP3.66
Rot. Bonds2

About 5-[[1-(2-bromobenzoyl)-5-chloroindol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[1-(2-bromobenzoyl)-5-chloroindol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 71561892) has the molecular formula C20H11BrClN3O3S and a molecular weight of 488.75 g/mol. Its IUPAC name is 5-[[1-(2-bromobenzoyl)-5-chloroindol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[1-(2-bromobenzoyl)-5-chloroindol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID71561892
Molecular FormulaC20H11BrClN3O3S
Molecular Weight488.75 g/mol
Exact Mass486.94
IUPAC Name5-[[1-(2-bromobenzoyl)-5-chloroindol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1cn(C(=O)c2ccccc2Br)c2ccc(Cl)cc12
InChIInChI=1S/C20H11BrClN3O3S/c21-15-4-2-1-3-12(15)19(28)25-9-10(13-8-11(22)5-6-16(13)25)7-14-17(26)23-20(29)24-18(14)27/h1-9H,(H2,23,24,26,27,29)
InChIKeyDWJHTUPIDUGQBI-UHFFFAOYSA-N
XLogP3.66
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.75
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2-bromobenzoyl)-5-chloroindol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[1-(2-bromobenzoyl)-5-chloroindol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 71561892) is 5-[[1-(2-bromobenzoyl)-5-chloroindol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[1-(2-bromobenzoyl)-5-chloroindol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[1-(2-bromobenzoyl)-5-chloroindol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1=Cc1cn(C(=O)c2ccccc2Br)c2ccc(Cl)cc12.
What is the InChIKey of 5-[[1-(2-bromobenzoyl)-5-chloroindol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is DWJHTUPIDUGQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11BrClN3O3S/c21-15-4-2-1-3-12(15)19(28)25-9-10(13-8-11(22)5-6-16(13)25)7-14-17(26)23-20(29)24-18(14)27/h1-9H,(H2,23,24,26,27,29).
What are the key properties of 5-[[1-(2-bromobenzoyl)-5-chloroindol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[1-(2-bromobenzoyl)-5-chloroindol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 488.75 g/mol, XLogP of 3.66, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2-bromobenzoyl)-5-chloroindol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 71561892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).